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[ CAS No. 271-44-3 ] {[proInfo.proName]}

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Chemical Structure| 271-44-3
Chemical Structure| 271-44-3
Structure of 271-44-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 271-44-3 ]

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Product Citations

Product Citations      Expand+

David A Vargas ; Xinkun Ren ; Arkajyoti Sengupta , et al. DOI: PubMed ID:

Abstract: Catalysis with engineered has provided more efficient routes for the production of active pharmaceutical agents. However, the potential of biocatalysis to assist in early-stage drug discovery campaigns remains largely untapped. In this study, we have developed a biocatalytic strategy for the construction of sp3-rich polycyclic compounds via the intramolecular cyclopropanation of and related heterocycles. Two carbene transferases with complementary regioisomer selectivity were evolved to catalyse the stereoselective cyclization of benzothiophene substrates bearing diazo ester groups at the C2 or C3 position of the heterocycle. The detailed mechanisms of these reactions were elucidated by a combination of crystallographic and computational analyses. Leveraging these insights, the substrate scope of one of the biocatalysts could be expanded to include previously unreactive substrates, highlighting the value of integrating evolutionary and rational strategies to develop for new-to-nature transformations. The molecular scaffolds accessed here feature a combination of three-dimensional and stereochemical complexity with 'rule-of-three' properties, which should make them highly valuable for fragment-based drug discovery campaigns.

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Anushree Mondal ; Pronay Roy ; Jaclyn Carrannatto , et al. DOI: PubMed ID:

Abstract: The prenylated-flavin mononucleotide-dependent decarboxylases (also known as UbiD-like enzymes) are the most recently discovered family of decarboxylases. The modified flavin facilitates the decarboxylation of unsaturated carboxylic acids through a novel mechanism involving 1,3-dipolar cyclo-addition chemistry. UbiD-like enzymes have attracted considerable interest for biocatalysis applications due to their ability to catalyse (de)carboxylation reactions on a broad range of aromatic substrates at otherwise unreactive carbon centres. There are now ～35[thin space (1/6-em)]000 protein sequences annotated as hypothetical UbiD-like enzymes. Sequence similarity network analyses of the UbiD protein family suggests that there are likely dozens of distinct decarboxylase enzymes represented within this family. Furthermore, many of the enzymes so far characterized can decarboxylate a broad range of substrates. Here we describe a strategy to identify potential substrates of UbiD-like enzymes based on detecting enzyme-catalysed solvent deuterium exchange into potential substrates. Using ferulic acid decarboxylase (FDC) as a model system, we tested a diverse range of aromatic and heterocyclic molecules for their ability to undergo enzyme-catalysed H/D exchange in deuterated buffer. We found that FDC catalyses H/D exchange, albeit at generally very low levels, into a wide range of small, aromatic molecules that have little resemblance to its physiological substrate. In contrast, the sub-set of aromatic carboxylic acids that are substrates for FDC-catalysed decarboxylation is much smaller. We discuss the implications of these findings for screening uncharacterized UbiD-like enzymes for novel (de)carboxylase activity.

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Product Details of [ 271-44-3 ]

CAS No. :271-44-3 MDL No. :MFCD00005691
Formula : C7H6N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 118.14 Pubchem ID :-
Synonyms :
Chemical Name :1H-Indazole

Calculated chemistry of [ 271-44-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.09
TPSA : 28.68 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.226 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.403 mg/ml ; 0.00341 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.163 mg/ml ; 0.00138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 271-44-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 271-44-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 271-44-3 ]

[ 271-44-3 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 271-44-3 ]
  • [ 2305-79-5 ]
  • 2
  • [ 2305-79-5 ]
  • [ 271-44-3 ]
  • 3
  • [ 271-44-3 ]
  • [ 15441-06-2 ]
  • methyl 3-(1-indazolyl)propionate [ No CAS ]
  • 4
  • [ 271-44-3 ]
  • [ 700-06-1 ]
  • [ 28926-22-9 ]
YieldReaction ConditionsOperation in experiment
13.8% With sodium; In water; toluene; at 100℃; for 11h; 3-Hydroxymethyl indole (1.47g, 0.01mol) was added to a suspension of indazole (1.18g, 0.01mol) in anhydrous toluene (130ml). The mixture was heated at the solvent's boiling temperature. To the mixture (0.05g, 0.0022mol) Na was added. (If the reaction mixture was cloudy after heating, the azeotrope toluene-water was distilled before adding Na.) The heating at boiling temperature was continued for 11h. The secreted water was removed. After this time, 3ml of ethanol was added and the mixture was heated for the next 1h. Then the mixture was kept at 4C for 24h. The obtained yellow solid was filtered and crystallized from ethanol/water (7:10 v/v) yielding 0.34g (13.8%) of beige crystals. M.p. 176.1-176.8C. - IR (nujol): nu=3160 (N-H), 3100-3000, 3000-2800, 1630, 1560, 1480, 1420, 1330 (C-N) cm-1. 1H NMR (299.87MHz, DMSO-d6): delta=5.768 (s, 2H 10-H), 6.924 (t, J=7.5Hz, 1H, 6-H), 7.036 (t, J=7.5Hz, 1H, 7-H), 7.085 (t, J=7.5Hz, 1H, 6?-H), 7.323 (d, J=8.0Hz, 1H, 8?-H), 7.336 (t, J=7.7Hz, 1H, 7?-H), 7.523 (d, J=1.8Hz, 1H, 2-H), 7.558 (d, J=8.0Hz, 1H, 5-H) 7.738 (d, J=8.3Hz,1H, 5?-H), 7.783 (d, J=8.3Hz, 1H, 8?-H), 8.046 (s, 1H, 3?-H), 11.026 (bs, 1H, N-H). 13C NMR (75.40MHz, DMSO-d6): delta=44.47 (10-C), 110.00 (8?-C), 110.53 (3-C), 111.44 (8-C), 118.71 (6-C), 118.78 (5-C), 120.17 (6?-C), 120.74 (5?-C), 121.21 (7-C), 123.75 (4?-C), 124.80 (2-C), 125.67 (7?-C), 126.36 (4-C), 132.05 (3?C), 136.25 (9-C),138.70 (9-C) ppm. C16H13N3 (247.29): calcd. C 77.71, H 5.30, N 16.99: found C 77.70, H 5.28, N 16.88.
  • 5
  • [ 271-44-3 ]
  • [ 3177-24-0 ]
  • 1-(2-chloro-5-cyanopyrimidin-4-yl)-1H-indazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
A solution of 1H-indazole (590.5 mg, 5.0 mmol) in dry DMF (15 mL) cooled to 0 C is treated with NaH (200 mg, 5.0 mmol, 60percent in mineral oil). After stirring at 25 C for 2 h the mixture is cooled to 0 C and <strong>[3177-24-0]2,4-dichloro-5-cyanopyrimidine</strong> (870 mg, 5.0 mmol) is added. After stirring for 4 h the mixture is quenched with water (50 mL) and extracted with ethyl acetate (3 x 25 mL), washed with water (2 x 25 mL) and saturated brine (25 mL), and dried over MgSO4. The solvent is removed under reduced pressure, and the residue is purified by column chromatography (Pet/EtOAc 20/1) to afford the 1-(2-chloro-5- cyanopyrimidin-4-yl)-1H-indazole as a white solid.
  • 6
  • [ 271-44-3 ]
  • [ 3356-89-6 ]
  • (1H-indazol-1-yl)(3-phenyl-2H-azirin-2-yl)methanone [ No CAS ]
  • 7
  • [ 271-44-3 ]
  • [ 3356-89-6 ]
  • 5-(1H-indazol-1-yl)-2-phenyloxazole [ No CAS ]
  • 8
  • [ 341-23-1 ]
  • [ 271-44-3 ]
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